ChemPager: Now Expanded for Even Greener Chemistry

Authors

  • Hugo Loureiro Small Molecules Technical Development, Process Chemistry & Catalysis, F. Hoffmann-La Roche Ltd., Grenzacherstrasse, CH-4070 Basel
  • Michael Prem Small Molecules Technical Development, Drug Substance Scale-up & Supply, F. Hoffmann-La Roche Ltd., Grenzacherstrasse, CH-4070 Basel
  • Georg Wuitschik Small Molecules Technical Development, Process Chemistry & Catalysis, F. Hoffmann-La Roche Ltd., Grenzacherstrasse, CH-4070 Basel;, Email: georg.wuitschik@roche.com

DOI:

https://doi.org/10.2533/chimia.2019.724

PMID:

31514773

Keywords:

Data analysis, Green chemistry, Pmi, Process development, Route scouting

Abstract

ChemPager is a freely available data analysis tool for analyzing, comparing and improving synthetic routes. Here, we present an expansion of this application that makes use of the functionality of the PMI Predictor, which the ACS Green Chemistry Institute Pharmaceutical Roundtable has recently published as a web application. This addition enables ChemPager to predict the cumulative process mass intensity of chemical routes, irrespective of their development status, by comparison with a set of reactions executed on large scale. The prediction of this core green chemistry metric aims to improve existing routes and help the decision-making process among route alternatives without the need for experimental data.

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Published

2019-09-18